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2 XRD and Crystal Structure
2 XRD and Crystal Structure
Detector
HV
Data
Output
X-Ray Source
Sample
Electronic Circuit Panel
HV Power Supply
Angle Control
Computer
Utility
Binary ASCII
Conversion
Measurement
Server
Control
Rigaku
Right
Measurement
Wavelength
Table
Display
Rigaku Control
Panel
Miniflex II
Right System
Manual
Measurement
Standard
Measurement
Peak Search
Standard Data
Processing
Integral
Intensity
Multi Record
Application Data
Processing
Present
Position
Debye-Scherrer technique
Wavelength discrimination
Identification of compounds
X-ray detectors
Sample preparation
Cambridge
Structural
Database
(CSD)
Electron density determination
Set-up
Measure energy
Produce
Determine
Set-up
Compare energy
Determine
WARNINGS
Determine
Be careful.
Determine energy
Shut down
Determine the
Never touch
Vitamins are another group of materials commonly tested with XRD. The wrong
polymorph of a vitamin is usually inert and provides no benefit to the consumer. For
example, the B vitamin pantothenic acid has two polymorphs, one of which is inert. The
data in Figure 2 is from a B-complex vitamin supplement. Using XRD it is possible to
identify each component, and whether the correct polymorph is present to ensure proper
potency.
Simulated diffraction patterns of cocaine and maltose are displayed along with the peak
positions of the International Centre for Diffraction Data (ICDD) standard. Two mixtures, 50%
cocaine / 50% maltose and 10% cocaine / 90% maltose, show the qualitative differences in
the XRD pattern as the components are varied. Qualitative identification is based on the
presence of the unique diffraction lines for each substance, the "X-ray fingerprint." In
addition, a quantitative determination can be made for each component by measuring its
peak intensity and comparing it to the intensities measured from one or more samples of
known concentration.
Minor phases
Minor phases
Trace phases
Anhydrite,
CaSO4 - orthorhombic
ICDD # 72-0916
Calcite,
syn CaCO3 - rhombohedral
ICDD # 05-0586
Portlandite,
syn, Ca(OH)2 - hexagonal
ICDD # 44-1181
Gypsum,
syn CaSO4.2H2O - monoclinic
ICDD # 33-031
Brucite,
Mg(OH)2 - hexagonal
ICDD # 74-2220
Quartz,
SiO2 - hexagonal
ICDD # 64-0312